PACS: 78.60.Fi, 71.15.Fv, 71.55.Gs

Simulation of the electronic states in the band gap for ZnS: Cu, Cl crystallophosphors
N.D. Savchenko1, T.N. Shchurova1, K.O. Popovych2 , I.D. Rubish2, G. Leising3

1Department of Electronic Systems, Faculty of Engineering, Uzhgorod National University
13, Kapitulna St., 88000 Uzhgorod, Ukraine, Phone (fax): +380 (3122) 30656, E-mail: root@tv.uzhgorod.ua
2Department of Solid State Electronics, Faculty of Physics, Uzhgorod National University,
54, Voloshyn St., 88000 Uzhgorod, Ukraine, Phone: +380 (312) 614312, E-mail: sva3@univ.uzhgorod.ua
3Institute for Solid State Physics, Technical University Graz
16, Petersgasse, 8010 Graz, Austria, Fax +43 316873-8478, E-mail: g.leising@tugraz.at

Abstract. The results of calculations of the valence band top, conduction band bottom, optical band gap, gap states formed by the homopolar bonds and clusters in ZnS: Cu, Cl crystallophosphors have been presented. The calculation procedure has been based on the linear combination of atomic orbitals and pseudo-potential methods. The energy values have been determined in the centre of the Brillouin zone. The atomic terms determined within Herman-Skillman and Hartree-Fock approximations have been used in the calculations. The quantitative agreement between theoretical and experimental data on the band gap and photoemission threshold for this type of materials has been shown. The energy values for the optical transitions have been determined (1.77; 2.41; 2.65 and 2.95 eV) and correlated with the experimental emission spectra for the samples processed under different conditions.
Keywords: photoemission threshold, LCAO, gap states, ZnS: Cu, Cl crystallophosphor, electroluminescence
Paper received 00.00.00; accepted for publication 17.06.04.

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